5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione

C36H28N2O6 — CID 123568005

About 5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione

5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione (PubChem CID 123568005) has the molecular formula C36H28N2O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is 5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione
• PubChem CID: 123568005
• Molecular Formula: C36H28N2O6
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.19
• IUPAC Name: 5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione
• SMILES: COc1ccccc1C=CCN1C(=O)c2ccc(-c3ccc(C=CCN4C(=O)c5ccccc5C4=O)cc3OC)cc2C1=O
• InChI: InChI=1S/C36H28N2O6/c1-43-31-14-6-3-10-24(31)11-8-20-38-35(41)29-18-16-25(22-30(29)36(38)42)26-17-15-23(21-32(26)44-2)9-7-19-37-33(39)27-12-4-5-13-28(27)34(37)40/h3-18,21-22H,19-20H2,1-2H3
• InChIKey: MMFVRUSLAYVXOE-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione?

The IUPAC name of 5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione (CID 123568005) is 5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione?

The canonical SMILES for 5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione is COc1ccccc1C=CCN1C(=O)c2ccc(-c3ccc(C=CCN4C(=O)c5ccccc5C4=O)cc3OC)cc2C1=O.

What is the InChIKey of 5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione?

The InChIKey is MMFVRUSLAYVXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O6/c1-43-31-14-6-3-10-24(31)11-8-20-38-35(41)29-18-16-25(22-30(29)36(38)42)26-17-15-23(21-32(26)44-2)9-7-19-37-33(39)27-12-4-5-13-28(27)34(37)40/h3-18,21-22H,19-20H2,1-2H3.

What are the key properties of 5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione?

5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione has a molecular weight of 584.63 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-2-methoxyphenyl]-2-[3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 123568005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).